An ab initio Study of Cr and Mn Doped MAX Phase TiMSiB

Abstract

MAX phases, which are widely studied experimentally and theoretically, have general formula of M(n1)AXn, where M is transition metals, A is A group element and X is C and N. In this study, the structural, mechanical and electronic properties have been researched for hypothetical MAX phase TiMSiB, where M is Cr and Mn by applying ab initio calculations. Initially, structural optimizations have been completed and the outcomes crosschecked with the studies of Ti2SiB in literatures [1]. After optimization process have been achieved, the mechanical stability has been proved. Moreover, Young, Bulk, Shear modules and Poisson ratio for the compounds have been estimated by using elastic constants. Also, to understand the anisotropic behavior of the materials, directional dependent two and three-dimensional mechanical properties have been plotted. Finally, electronic band structures and corresponding density of state (DOS) have been plotted. © 2019 IEEE.